-
2
-
-
0039177846
-
-
Berliner, L. J., Reuben, J., Eds.; Plenum Press: New York
-
Möbius, K. Biological Magnetic Resonance; Berliner, L. J., Reuben, J., Eds.; Plenum Press: New York, 1993; Vol. 13, pp 253-274.
-
(1993)
Biological Magnetic Resonance
, vol.13
, pp. 253-274
-
-
Möbius, K.1
-
3
-
-
0001209778
-
-
Warren, W., Ed.; Academic Press: New York
-
Prisner, T. F. Advances in Magnetic and Optical Resonance; Warren, W., Ed.; Academic Press: New York, 1997; Vol. 20, pp 245-299 and references therein.
-
(1997)
Advances in Magnetic and Optical Resonance
, vol.20
, pp. 245-299
-
-
Prisner, T.F.1
-
6
-
-
0011469610
-
-
Burghaus, O.; Plato, M.; Rohrer, M.; Möbius, K.; MacMillian, F.; Lubitz, W. J. Phys. Chem. 1993, 97, 7639.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 7639
-
-
Burghaus, O.1
Plato, M.2
Rohrer, M.3
Möbius, K.4
MacMillian, F.5
Lubitz, W.6
-
7
-
-
0002292445
-
-
Rohrer, M.; Plato, M.; MacMillan, F.; Grishin, Y.; Lubitz, W.; Möbius, K. J. Magn. Reson. 1995, 116, 59.
-
(1995)
J. Magn. Reson.
, vol.116
, pp. 59
-
-
Rohrer, M.1
Plato, M.2
MacMillan, F.3
Grishin, Y.4
Lubitz, W.5
Möbius, K.6
-
8
-
-
0034300478
-
-
Zech, S. G.; Hofbauer, W.; Kamlowski, A.; Fromme, P.; Stehlik, D.; Lubitz, W.; Bittl, R. J. Phys. Chem. B 2000, 104, 9728.
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 9728
-
-
Zech, S.G.1
Hofbauer, W.2
Kamlowski, A.3
Fromme, P.4
Stehlik, D.5
Lubitz, W.6
Bittl, R.7
-
9
-
-
0031075768
-
-
Van Der Est, A.; Prisner, T. F.; Bittl, R.; Fromme, P.; Lubitz, W.; Möbius, K.; Stehlik, D. J. Phys. Chem. B 1997, 101, 1437.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 1437
-
-
Van Der Est, A.1
Prisner, T.F.2
Bittl, R.3
Fromme, P.4
Lubitz, W.5
Möbius, K.6
Stehlik, D.7
-
10
-
-
0030796007
-
-
MacMillan, F.; Hanley, J.; Van Der Weerd, L. J.; Knüpling, M.; Un, S.; Rutherford, A. W. Biochemistry 1997, 36, 9297.
-
(1997)
Biochemistry
, vol.36
, pp. 9297
-
-
MacMillan, F.1
Hanley, J.2
Van Der Weerd, L.J.3
Knüpling, M.4
Un, S.5
Rutherford, A.W.6
-
11
-
-
0028983353
-
-
Isaacson, R. A.; Lendzian, F.; Abresch, E. C.; Lubitz, W.; Feher, G. Biophys. J. 1995, 69, 311.
-
(1995)
Biophys. J.
, vol.69
, pp. 311
-
-
Isaacson, R.A.1
Lendzian, F.2
Abresch, E.C.3
Lubitz, W.4
Feher, G.5
-
13
-
-
0037956278
-
-
Knüpling, M.; Törring, J. T.; Un, S. Chem. Phys. 1996, 219, 291.
-
(1996)
Chem. Phys.
, vol.219
, pp. 291
-
-
Knüpling, M.1
Törring, J.T.2
Un, S.3
-
14
-
-
0031559738
-
-
Törring, J. T.; Un, S.; Knüpling, M.; Plato, M.; Möbius, K. J. Chem. Phys. 1997, 107, 3905.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3905
-
-
Törring, J.T.1
Un, S.2
Knüpling, M.3
Plato, M.4
Möbius, K.5
-
15
-
-
0037139510
-
-
Kaupp, M.; Remenyi, C.; Vaara, J.; Malkina, O. L.; Malkin, V. G. J. Am. Chem. Soc. 2002, 124, 2709.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 2709
-
-
Kaupp, M.1
Remenyi, C.2
Vaara, J.3
Malkina, O.L.4
Malkin, V.G.5
-
16
-
-
0035652213
-
-
Teutloff, C.; Hofbauer, W.; Zech, S. G.; Stein, M.; Bittl, R.; Lubitz, W. Appl. Magn. Reson. 2001, 21, 363.
-
(2001)
Appl. Magn. Reson.
, vol.21
, pp. 363
-
-
Teutloff, C.1
Hofbauer, W.2
Zech, S.G.3
Stein, M.4
Bittl, R.5
Lubitz, W.6
-
17
-
-
84856126444
-
-
Neyman, K. M.; Ganyushin, D. I.; Rinkevičius, Ž.; Rösch, N. Int. J. Quantum Chem. 2002, 90, 1404.
-
(2002)
Int. J. Quantum Chem.
, vol.90
, pp. 1404
-
-
Neyman, K.M.1
Ganyushin, D.I.2
Rinkevičius, Ž.3
Rösch, N.4
-
18
-
-
0033458414
-
-
Engström, M.; Vahtras, O.; Ågren, H. Chem. Phys. 1999, 243, 263.
-
(1999)
Chem. Phys.
, vol.243
, pp. 263
-
-
Engström, M.1
Vahtras, O.2
Ågren, H.3
-
19
-
-
0034721434
-
-
Malkina, O. L.; Vaara, J.; Schimmelpfennig, B.; Munzarova, M.; Malkin, V. G.; Kaupp, M. J. Am. Chem. Soc. 2000, 122, 9206.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 9206
-
-
Malkina, O.L.1
Vaara, J.2
Schimmelpfennig, B.3
Munzarova, M.4
Malkin, V.G.5
Kaupp, M.6
-
20
-
-
1442280997
-
-
Sieckmann, I.; Van Der Est, A.; Bottin, H.; Sétif, P.; Stehlik, D. FEBS Lett. 1991, 98, 284.
-
(1991)
FEBS Lett.
, vol.98
, pp. 284
-
-
Sieckmann, I.1
Van Der Est, A.2
Bottin, H.3
Sétif, P.4
Stehlik, D.5
-
21
-
-
1442305643
-
-
Van Der Est, A.; Sieckmann, I.; Lubitz, W.; Stehlik, D. Chem. Phys. 1995, 349, 194.
-
(1995)
Chem. Phys.
, vol.349
, pp. 194
-
-
Van Der Est, A.1
Sieckmann, I.2
Lubitz, W.3
Stehlik, D.4
-
22
-
-
0030904273
-
-
Stowell, M. H.; McPhillips, T. M.; Rees, D. C.; Soltis, S. M.; Abresch, E.; Feher, G. Science 1997, 276, 812.
-
(1997)
Science
, vol.276
, pp. 812
-
-
Stowell, M.H.1
McPhillips, T.M.2
Rees, D.C.3
Soltis, S.M.4
Abresch, E.5
Feher, G.6
-
23
-
-
0035927420
-
-
Jordan, P.; Fromme, P.; Witt, H. T.; Klukas, O.; Saenger, W.; Krauss, N. Nature 2001, 411, 909.
-
(2001)
Nature
, vol.411
, pp. 909
-
-
Jordan, P.1
Fromme, P.2
Witt, H.T.3
Klukas, O.4
Saenger, W.5
Krauss, N.6
-
24
-
-
1442354490
-
-
note
-
See results quoted in ref 3a.
-
-
-
-
26
-
-
0041524749
-
-
Xu, W.; Chitnis, P. R.; Valieva, A.; Van Der Est, A.; Pushkar, Y. N.; Krystyniak, M.; Teutloff, C.; Zech, S. G.; Bittl, R.; Stehlik, D.; Zybailov, B.; Shen, G.; Golbeck, J. H. J. Biol. Chem. 2003, 278, 27864.
-
(2003)
J. Biol. Chem.
, vol.278
, pp. 27864
-
-
Xu, W.1
Chitnis, P.R.2
Valieva, A.3
Van Der Est, A.4
Pushkar, Y.N.5
Krystyniak, M.6
Teutloff, C.7
Zech, S.G.8
Bittl, R.9
Stehlik, D.10
Zybailov, B.11
Shen, G.12
Golbeck, J.H.13
-
27
-
-
0042526631
-
-
Xu, W.; Chitnis, P. R.; Valieva, A.; Van Der Est, A.; Brettel, K.; Guergova-Kuras, M.; Pushkar, Y. N.; Zech, S. G.; Stehlik, D.; Shen, G.; Zybailov, B.; Golbeck, J. H. J. Biol. Chem. 2003, 278, 27876.
-
(2003)
J. Biol. Chem.
, vol.278
, pp. 27876
-
-
Xu, W.1
Chitnis, P.R.2
Valieva, A.3
Van Der Est, A.4
Brettel, K.5
Guergova-Kuras, M.6
Pushkar, Y.N.7
Zech, S.G.8
Stehlik, D.9
Shen, G.10
Zybailov, B.11
Golbeck, J.H.12
-
30
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revisions A.7 and A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Revisions A.7 and A.9
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Gonzalez, C.49
Challacombe, M.50
Gill, P.M.W.51
Johnson, B.52
Chen, W.53
Wong, M.W.54
Andres, J.L.55
Gonzalez, C.56
Head-Gordon, M.57
Replogle, E.S.58
Pople, J.A.59
more..
-
31
-
-
84944675147
-
-
Bergner, A.; Dolg, M.; Küchle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80 1431.
-
(1993)
Mol. Phys.
, vol.80
, pp. 1431
-
-
Bergner, A.1
Dolg, M.2
Küchle, W.3
Stoll, H.4
Preuss, H.5
-
33
-
-
0001470765
-
-
Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
-
(1992)
Can. J. Chem.
, vol.70
, pp. 560
-
-
Godbout, N.1
Salahub, D.R.2
Andzelm, J.3
Wimmer, E.4
-
34
-
-
85086492530
-
-
note
-
•- and the SIG fragment provided somewhat different hydrogen bond lengths: 2.26 (Ser L223), 2.03 (Ile L224), and 2.47 Å (Gly L225). However, computed g-tensor components for this structure differed by less than 20 ppm.
-
-
-
-
35
-
-
0003442182
-
-
Labanowski, J., Andzelm, J., Eds.; Springer, New York
-
Salahub, D. R.; Fournier, R.; Mlynarski, P.; Papai, I.; St-Amant, A.; Ushio, J. Density Functional Methods in Chemistry; Labanowski, J., Andzelm, J., Eds.; Springer, New York, 1991.
-
(1991)
Density Functional Methods in Chemistry
-
-
Salahub, D.R.1
Fournier, R.2
Mlynarski, P.3
Papai, I.4
St-Amant, A.5
Ushio, J.6
-
36
-
-
0030605478
-
-
Hess, B. A.; Marian, C. M.; Wahlgren, U.; Gropen, O. Chem. Phys. Lett. 1996, 251, 365.
-
(1996)
Chem. Phys. Lett.
, vol.251
, pp. 365
-
-
Hess, B.A.1
Marian, C.M.2
Wahlgren, U.3
Gropen, O.4
-
38
-
-
0036605316
-
-
Kaupp, M.; Reviakine, R.; Malkina, O. L.; Arbuznikov, A.; Schimmelpfennig, B.; Malkin, V. G. J. Comput. Chem. 2002, 23, 794.
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 794
-
-
Kaupp, M.1
Reviakine, R.2
Malkina, O.L.3
Arbuznikov, A.4
Schimmelpfennig, B.5
Malkin, V.G.6
-
41
-
-
0003096451
-
-
note
-
Similar results have also been obtained for most other main group radicals (see refs 15 and 31), and also in uncoupled DFT calculations of NMR chemical shifts for main group systems with multiple bonds (cf.: Bühl, M.; Kaupp, M.; Malkin, V. G.; Malkina, O. L. J. Comput. Chem. 1999, 20, 91, and references therein). The overestimate of the most "paramagnetic" component of the tensors by uncoupled DFT calculations appears in all cases to be related to the fact that these large components tend to be dominated by one specific low-energy excitation in the second-order perturbation expression. As the corresponding energy denominator is underestimated by gradient-corrected functionals, the observed overestimation of the tensor component arises. As the "smaller" components are not so much dependent on one excitation but feature contributions from several couplings with larger energy denominators, they tend to be less sensitive to these deficiencies of the currently available functionals.
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 91
-
-
Bühl, M.1
Kaupp, M.2
Malkin, V.G.3
Malkina, O.L.4
-
44
-
-
0029898478
-
-
Rigby, S. E. J.; Evans, M. C. W.; Heathcote, P. Biochemistry 1996, 35, 6651.
-
(1996)
Biochemistry
, vol.35
, pp. 6651
-
-
Rigby, S.E.J.1
Evans, M.C.W.2
Heathcote, P.3
-
46
-
-
0000033720
-
-
Kamlowski, A.; Altenberg-Greulich, B.; van der Est, A.; Zech, S. G.; Bittl, R.; Fromme, P.; Lubitz, W.; Stehlik, D. J. Phys. Chem. B 1998, 102, 8278.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 8278
-
-
Kamlowski, A.1
Altenberg-Greulich, B.2
Van Der Est, A.3
Zech, S.G.4
Bittl, R.5
Fromme, P.6
Lubitz, W.7
Stehlik, D.8
|